Molecule card · MolClass #32985
47200943
47200943: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 47200943Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32985
- InChIKey
- XGFOAXWEGYBKCA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(c1ccccc1)C2(O)(CC(C)N(C)CC2(C))
- Standard InChI
- InChI=1S/C17H25NO3/c1-12-11-18(3)13(2)10-17(12,20)15(16(19)21-4)14-8-6-5-7-9-14/h5-9,12-13,15,20H,10-11H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2CCNCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.428
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 47200943